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GeSe

Elasticity Data ELA

MP-ID: mp-10759 · Space group: Fm-3m (#225)

Basic Information

Formula
GeSe
MP-ID
mp-10759
Elements
2
Sites
2
Density
5.6822
g/cm³
Volume
44.30
ų
Cell a
3.9718
Å
Cell b
3.9718
Å
Cell c
3.9718
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 15)
2θd (Å)Ihkl
31.86 2.8085 50.0 (1,1,0)
31.86 2.8085 100.0 (1,0,1)
45.69 1.9859 18.1 (2,1,1)
45.69 1.9859 90.5 (1,2,1)
56.78 1.6215 18.7 (2,2,2)
56.78 1.6215 18.7 (0,2,0)
66.60 1.4042 5.7 (2,2,0)
66.60 1.4042 11.5 (2,0,2)
75.73 1.2560 11.9 (3,2,1)
75.73 1.2560 23.8 (2,1,-1)
75.73 1.2560 11.9 (2,-1,1)
84.50 1.1466 6.0 (3,3,2)
84.50 1.1466 9.0 (3,2,3)
84.50 1.1466 18.1 (2,-1,-1)
84.50 1.1466 3.0 (1,-2,1)
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Energy Properties

Formation Energy/atom
-0.39054
eV/atom
Energy/atom
-4.45001
eV/atom
Energy above Hull
0.0612
eV/atom
Uncorrected Energy
-14.2330
eV/atom
Volume/atom
22.15
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.015
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
57.611
GPa
GVRH
44.393
GPa
Young's Modulus E
105.962
GPa
Poisson Ratio ν
0.193
Pugh Ratio K/G
1.298
Vickers Hardness Est.
10.560
GPa
Ductility
Ductile
Anisotropy
1.024
Lame λ
28.016
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0240
Homogeneous Poisson ν
0.1930
Debye Temperature
417.6
K
Sound Velocity
3,083.6
m/s
Homogeneity
0.1930

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10759
Reference Citation

The crystal structure and related material properties of GeSe were obtained from the Materials Project database (MP-ID: mp-10759, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97175378
_cell_length_b   3.97175341
_cell_length_c   3.97175317
_cell_angle_alpha   59.99999355
_cell_angle_beta   59.99999648
_cell_angle_gamma   59.99998963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSe
_chemical_formula_sum   'Ge1 Se1'
_cell_volume   44.30286175
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ge  Ge0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Se  Se1  1  0.50000000  0.50000000  0.50000000  1.0
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